Electronic Structures of S/C-Doped TiO₂ Anatase (101) Surface: First-Principles Calculations

Figure 6

Density of the states (DOS) calculated for C-doped surfaces: (a) Ti₂₄O₄₇C(A-CTO), (b) Ti₂₃CO₄₈(C-CTO), and (c) Ti₂₃CO₄₇C(AC-CTO). Fermi level is at 0 eV and 𝑈 is 8.50 eV for Ti 3d electrons. The 2p states of C dopant at O_2C site and that of C dopant at Ti_5C site are represented by dark grey and black area, respectively.

(a)

(b)

(c)